The Auger spectra and the calculation of double-ionization potentials for H2O and NH3 using the Diffusion Quantum Monte Carlo method

Diffusion Quantum Monte Carlo (DQMC) method was used to calculate Auger transitions and vertical double-ionization potentials (DIPs) for water and ammonia. The results for both molecules obtained in simple conditions present deviations of 0.90 eV for the Auger transitions and of 0.88 eV for DIPs with respect to the experimental data.